N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide

C37H37N5O4 — CID 136877140

About N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide

N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide (PubChem CID 136877140) has the molecular formula C37H37N5O4 and a molecular weight of 615.73 g/mol. Its IUPAC name is N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide
• PubChem CID: 136877140
• Molecular Formula: C37H37N5O4
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.28
• IUPAC Name: N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide
• SMILES: CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=c1ccccc1=C1N=N/C(=N/C(=O)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C37H37N5O4/c1-6-41(7-2)25-16-20-30-32(22-25)45-33-23-26(42(8-3)9-4)17-21-31(33)34(30)28-12-10-11-13-29(28)36-39-40-37(46-36)38-35(43)24-14-18-27(44-5)19-15-24/h10-23H,6-9H2,1-5H3/b36-29?,38-37-
• InChIKey: QJVAQMBQXGIOFK-UCTNPCSZSA-N
• XLogP: 6.49
• TPSA: 88.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide?

The IUPAC name of N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide (CID 136877140) is N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide.

What is the SMILES notation for N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide?

The canonical SMILES for N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=c1ccccc1=C1N=N/C(=N/C(=O)c2ccc(OC)cc2)O1.

What is the InChIKey of N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide?

The InChIKey is QJVAQMBQXGIOFK-UCTNPCSZSA-N. The full InChI is InChI=1S/C37H37N5O4/c1-6-41(7-2)25-16-20-30-32(22-25)45-33-23-26(42(8-3)9-4)17-21-31(33)34(30)28-12-10-11-13-29(28)36-39-40-37(46-36)38-35(43)24-14-18-27(44-5)19-15-24/h10-23H,6-9H2,1-5H3/b36-29?,38-37-.

What are the key properties of N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide?

N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide has a molecular weight of 615.73 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-[3,6-bis(diethylamino)xanthen-9-ylidene]cyclohexa-2,4-dien-1-ylidene]-1,3,4-oxadiazol-2-ylidene]-4-methoxybenzamide is sourced from PubChem (CID 136877140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).